2-(4-fluorophenyl)-1-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)ethanone

C21H20FN3O3S — CID 138105930

IUPAC2-(4-fluorophenyl)-1-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)ethanone
SMILESO=C(Cc1ccc(F)cc1)N1CCN(S(=O)(=O)c2cccc3cnccc23)CC1
InChIInChI=1S/C21H20FN3O3S/c22-18-6-4-16(5-7-18)14-21(26)24-10-12-25(13-11-24)29(27,28)20-3-1-2-17-15-23-9-8-19(17)20/h1-9,15H,10-14H2
InChIKeyMVUOZWVYTYXUCV-UHFFFAOYSA-N
MW413.47 g/mol
LogP2.45
Rot. Bonds4

About 2-(4-fluorophenyl)-1-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)ethanone

2-(4-fluorophenyl)-1-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)ethanone (PubChem CID 138105930) has the molecular formula C21H20FN3O3S and a molecular weight of 413.47 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-1-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(4-fluorophenyl)-1-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)ethanone
PubChem CID138105930
Molecular FormulaC21H20FN3O3S
Molecular Weight413.47 g/mol
Exact Mass413.12
IUPAC Name2-(4-fluorophenyl)-1-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)ethanone
SMILESO=C(Cc1ccc(F)cc1)N1CCN(S(=O)(=O)c2cccc3cnccc23)CC1
InChIInChI=1S/C21H20FN3O3S/c22-18-6-4-16(5-7-18)14-21(26)24-10-12-25(13-11-24)29(27,28)20-3-1-2-17-15-23-9-8-19(17)20/h1-9,15H,10-14H2
InChIKeyMVUOZWVYTYXUCV-UHFFFAOYSA-N
XLogP2.45
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(4-fluorophenyl)-1-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-1-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(4-fluorophenyl)-1-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)ethanone (CID 138105930) is 2-(4-fluorophenyl)-1-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(4-fluorophenyl)-1-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(4-fluorophenyl)-1-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)ethanone is O=C(Cc1ccc(F)cc1)N1CCN(S(=O)(=O)c2cccc3cnccc23)CC1.
What is the InChIKey of 2-(4-fluorophenyl)-1-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)ethanone?
The InChIKey is MVUOZWVYTYXUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O3S/c22-18-6-4-16(5-7-18)14-21(26)24-10-12-25(13-11-24)29(27,28)20-3-1-2-17-15-23-9-8-19(17)20/h1-9,15H,10-14H2.
What are the key properties of 2-(4-fluorophenyl)-1-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)ethanone?
2-(4-fluorophenyl)-1-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)ethanone has a molecular weight of 413.47 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-1-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)ethanone is sourced from PubChem (CID 138105930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).